Sulcatine G

Details

• Internal ID: 0d43623c-9094-4df7-8ada-f2d04eafcd0d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Alpha-hydroxy ketones
• IUPAC Name: 2-hydroxy-1-[(1S,2R,5S,6S,7R)-6-hydroxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]ethanone
• SMILES (Canonical): CC1(CC2C(C1)C3(CCC3(C2O)C(=O)CO)C)C
• SMILES (Isomeric): C[C@]12CC[C@]1([C@H]([C@H]3[C@@H]2CC(C3)(C)C)O)C(=O)CO
• InChI: InChI=1S/C15H24O3/c1-13(2)6-9-10(7-13)14(3)4-5-15(14,12(9)18)11(17)8-16/h9-10,12,16,18H,4-8H2,1-3H3/t9-,10+,12+,14-,15-/m1/s1
• InChI Key: DMRAJSLRVFLBDY-PCAYGOKWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2-Hydroxy-1-[(1S,2R,5S,6S,7R)-6-hydroxy-2,9,9-trimethyl-5-tricyclo[5.3.0.02,5]decanyl]ethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.7282	72.82%
Blood Brain Barrier	+	0.7885	78.85%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7495	74.95%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9432	94.32%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6922	69.22%
BSEP inhibitior	-	0.8169	81.69%
P-glycoprotein inhibitior	-	0.9282	92.82%
P-glycoprotein substrate	-	0.8902	89.02%
CYP3A4 substrate	+	0.5473	54.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7658	76.58%
CYP3A4 inhibition	-	0.8604	86.04%
CYP2C9 inhibition	-	0.5940	59.40%
CYP2C19 inhibition	-	0.8222	82.22%
CYP2D6 inhibition	-	0.9543	95.43%
CYP1A2 inhibition	-	0.6020	60.20%
CYP2C8 inhibition	-	0.8683	86.83%
CYP inhibitory promiscuity	-	0.9536	95.36%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6344	63.44%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.7841	78.41%
Skin irritation	-	0.6581	65.81%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.6548	65.48%
Human Ether-a-go-go-Related Gene inhibition	-	0.6299	62.99%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.7814	78.14%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5639	56.39%
Acute Oral Toxicity (c)	III	0.6203	62.03%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6775	67.75%
Thyroid receptor binding	+	0.5353	53.53%
Glucocorticoid receptor binding	-	0.6024	60.24%
Aromatase binding	-	0.5221	52.21%
PPAR gamma	-	0.8033	80.33%
Honey bee toxicity	-	0.9144	91.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8563	85.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.94%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.66%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.29%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.86%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.20%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.15%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.40%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.27%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.99%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11172800
• LOTUS: LTS0174424
• wikiData: Q104985284